| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1206203
Max Phase: Preclinical
Molecular Formula: C12H21NO9
Molecular Weight: 323.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1
Standard InChI: InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/t6-,7+,8+,9-,10+,12+/m0/s1
Standard InChI Key: NJRVVFURCKKXOD-VCXOXUAUSA-N
Associated Targets(non-human)
unidentified influenza virus 265 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 323.30 | Molecular Weight (Monoisotopic): 323.1216 | AlogP: -3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 165.78 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.07 | CX Basic pKa: | CX LogP: -2.92 | CX LogD: -6.39 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.29 | Np Likeness Score: 1.35 |
References
| 1. Nagy JO, Wang P, Gilbert JH, Schaefer ME, Hill TG, Callstrom MR, Bednarski MD.. (1992) Carbohydrate materials bearing neuraminidase-resistant C-glycosides of sialic acid strongly inhibit the in vitro infectivity of influenza virus., 35 (23): [PMID:1447751] [10.1021/jm00101a031] |
Source
Source(1):